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CHEMBRIDGE-ZINC02323698

 MMsINC code: MMs00707224
Type: Ionized
Formula: C19H16N3O4S-
SMILES:   S\1\C(=C\c2cc(n(c2C)-c2ccc(cc2)C(=O)[O-])C)\C(=O)N/C/1=N\C(=
O)C
InChI:   InChI=1/C19H17N3O4S/c1-10-8-14(9-16-17(24)21-19(27-16)20-12(3)23)11(2)22(10)15-6-4-13(5-7-15)18(25)26/h4-9H,1-3H3,(H,25,26)(H,20,21,23,24)/p-1/b16-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.42 g/mol  logS: -4.59782  SlogP: 1.56404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415198  Sterimol/B1: 2.34074  Sterimol/B2: 2.88768  Sterimol/B3: 3.83728
  Sterimol/B4: 8.29149  Sterimol/L: 19.5807 
 
 Surface and Volume Properties
  Accessible surface: 625.702  Positive charged surface: 312.755  Negative charged surface: 312.947  Volume: 344.875
  Hydrophobic surface: 372.933  Hydrophilic surface: 252.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00707223
CHEMBRIDGE-ZINC02323698